2-chloro-5-methyl-4-oxohexanoic acid

C7H11ClO3 — CID 88681790

IUPAC2-chloro-5-methyl-4-oxohexanoic acid
SMILESCC(C)C(=O)CC(Cl)C(=O)O
InChIInChI=1S/C7H11ClO3/c1-4(2)6(9)3-5(8)7(10)11/h4-5H,3H2,1-2H3,(H,10,11)
InChIKeyYLENUPSVLGFDTC-UHFFFAOYSA-N
MW178.61 g/mol
LogP1.29
Rot. Bonds4

About 2-chloro-5-methyl-4-oxohexanoic acid

2-chloro-5-methyl-4-oxohexanoic acid (PubChem CID 88681790) has the molecular formula C7H11ClO3 and a molecular weight of 178.61 g/mol. Its IUPAC name is 2-chloro-5-methyl-4-oxohexanoic acid.

Molecular Properties

Compound Name2-chloro-5-methyl-4-oxohexanoic acid
PubChem CID88681790
Molecular FormulaC7H11ClO3
Molecular Weight178.61 g/mol
Exact Mass178.04
IUPAC Name2-chloro-5-methyl-4-oxohexanoic acid
SMILESCC(C)C(=O)CC(Cl)C(=O)O
InChIInChI=1S/C7H11ClO3/c1-4(2)6(9)3-5(8)7(10)11/h4-5H,3H2,1-2H3,(H,10,11)
InChIKeyYLENUPSVLGFDTC-UHFFFAOYSA-N
XLogP1.29
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.61
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methyl-4-oxohexanoic acid?
The IUPAC name of 2-chloro-5-methyl-4-oxohexanoic acid (CID 88681790) is 2-chloro-5-methyl-4-oxohexanoic acid.
What is the SMILES notation for 2-chloro-5-methyl-4-oxohexanoic acid?
The canonical SMILES for 2-chloro-5-methyl-4-oxohexanoic acid is CC(C)C(=O)CC(Cl)C(=O)O.
What is the InChIKey of 2-chloro-5-methyl-4-oxohexanoic acid?
The InChIKey is YLENUPSVLGFDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClO3/c1-4(2)6(9)3-5(8)7(10)11/h4-5H,3H2,1-2H3,(H,10,11).
What are the key properties of 2-chloro-5-methyl-4-oxohexanoic acid?
2-chloro-5-methyl-4-oxohexanoic acid has a molecular weight of 178.61 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methyl-4-oxohexanoic acid is sourced from PubChem (CID 88681790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).